1-O-(aminomethyl) 3-O-tert-butyl 2-[(4-phenylmethoxyphenyl)methyl]propanedioate

C22H27NO5 — CID 174380677

IUPAC1-O-(aminomethyl) 3-O-tert-butyl 2-[(4-phenylmethoxyphenyl)methyl]propanedioate
SMILESCC(C)(C)OC(=O)C(Cc1ccc(OCc2ccccc2)cc1)C(=O)OCN
InChIInChI=1S/C22H27NO5/c1-22(2,3)28-21(25)19(20(24)27-15-23)13-16-9-11-18(12-10-16)26-14-17-7-5-4-6-8-17/h4-12,19H,13-15,23H2,1-3H3
InChIKeyLIASHJUZEQZLNF-UHFFFAOYSA-N
MW385.46 g/mol
LogP3.23
Rot. Bonds8

About 1-O-(aminomethyl) 3-O-tert-butyl 2-[(4-phenylmethoxyphenyl)methyl]propanedioate

1-O-(aminomethyl) 3-O-tert-butyl 2-[(4-phenylmethoxyphenyl)methyl]propanedioate (PubChem CID 174380677) has the molecular formula C22H27NO5 and a molecular weight of 385.46 g/mol. Its IUPAC name is 1-O-(aminomethyl) 3-O-tert-butyl 2-[(4-phenylmethoxyphenyl)methyl]propanedioate.

Molecular Properties

Compound Name1-O-(aminomethyl) 3-O-tert-butyl 2-[(4-phenylmethoxyphenyl)methyl]propanedioate
PubChem CID174380677
Molecular FormulaC22H27NO5
Molecular Weight385.46 g/mol
Exact Mass385.19
IUPAC Name1-O-(aminomethyl) 3-O-tert-butyl 2-[(4-phenylmethoxyphenyl)methyl]propanedioate
SMILESCC(C)(C)OC(=O)C(Cc1ccc(OCc2ccccc2)cc1)C(=O)OCN
InChIInChI=1S/C22H27NO5/c1-22(2,3)28-21(25)19(20(24)27-15-23)13-16-9-11-18(12-10-16)26-14-17-7-5-4-6-8-17/h4-12,19H,13-15,23H2,1-3H3
InChIKeyLIASHJUZEQZLNF-UHFFFAOYSA-N
XLogP3.23
TPSA87.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-amino-4-oxo-2-[(4-phenylmethoxyphenyl)methyl]butanoate
CID 174406186
3-[(4-phenylmethoxyphenyl)methyl]pentane-2,4-dione
CID 10017465
tert-butyl N-[1-bromo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 19261588
(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 7010683
4,4-dimethyl-1-(4-phenylmethoxyphenyl)pentane-2,3-diamine
CID 70090854
tert-butyl N-[(2R)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 51356831
tert-butyl (2R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
CID 57152503
diethyl 2-[2-benzyl-3-(4-phenylmethoxyphenyl)propyl]propanedioate
CID 174424237
(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
CID 7010603
(2R,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(4-phenylmethoxyphenyl)butanoic acid
CID 51357665
tert-butyl N-[(2R)-1-(4-phenylmethoxyphenyl)but-3-en-2-yl]carbamate
CID 51357113
(4-phenylmethoxyphenyl)methyl 2,2-dimethylpropanoate
CID 70968645

Frequently Asked Questions

What is the IUPAC name of 1-O-(aminomethyl) 3-O-tert-butyl 2-[(4-phenylmethoxyphenyl)methyl]propanedioate?
The IUPAC name of 1-O-(aminomethyl) 3-O-tert-butyl 2-[(4-phenylmethoxyphenyl)methyl]propanedioate (CID 174380677) is 1-O-(aminomethyl) 3-O-tert-butyl 2-[(4-phenylmethoxyphenyl)methyl]propanedioate.
What is the SMILES notation for 1-O-(aminomethyl) 3-O-tert-butyl 2-[(4-phenylmethoxyphenyl)methyl]propanedioate?
The canonical SMILES for 1-O-(aminomethyl) 3-O-tert-butyl 2-[(4-phenylmethoxyphenyl)methyl]propanedioate is CC(C)(C)OC(=O)C(Cc1ccc(OCc2ccccc2)cc1)C(=O)OCN.
What is the InChIKey of 1-O-(aminomethyl) 3-O-tert-butyl 2-[(4-phenylmethoxyphenyl)methyl]propanedioate?
The InChIKey is LIASHJUZEQZLNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO5/c1-22(2,3)28-21(25)19(20(24)27-15-23)13-16-9-11-18(12-10-16)26-14-17-7-5-4-6-8-17/h4-12,19H,13-15,23H2,1-3H3.
What are the key properties of 1-O-(aminomethyl) 3-O-tert-butyl 2-[(4-phenylmethoxyphenyl)methyl]propanedioate?
1-O-(aminomethyl) 3-O-tert-butyl 2-[(4-phenylmethoxyphenyl)methyl]propanedioate has a molecular weight of 385.46 g/mol, XLogP of 3.23, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(aminomethyl) 3-O-tert-butyl 2-[(4-phenylmethoxyphenyl)methyl]propanedioate is sourced from PubChem (CID 174380677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).